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ClusterEnergyAndForces_6atom_Si__TE_809740147463_001

Title
A single sentence description.
Conjugate gradient relaxation of random atomic cluster of Si atoms
Description Computes the potential energy and forces of a random cluster of Si atoms and performs
a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were
obtained by first randomly initializing a set of Si atoms in a cubic box of side length
6.2 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed
in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K
under a Langevin thermostat for 190 timesteps (each timestep = 0.001ps). Finally, the
atomic positions were extracted and are used as the initial positions for the relaxation.
Species
The supported atomic species.
Si
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
See test driver source (ClusterEnergyAndForces__TD_000043093022_001) for required formatting of xyz file. This
kimspec file was generated automatically using the openkim-pipeline `testgenie` utility
along with the template files in the test driver directory.
Contributor karls
Maintainer karls
Author Daniel Karls
Publication Year 2014
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_809740147463_001
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
ClusterEnergyAndForces_6atom_Si__TE_809740147463_001
Citable Link https://openkim.org/cite/TE_809740147463_001
KIM Item TypeTest
DriverClusterEnergyAndForces__TD_000043093022_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.9.0
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
LAMMPS
Previous Version ClusterEnergyAndForces_6atom_Si__TE_809740147463_000
ClusterEnergyAndForces 6atom Si TE_809740147463_001


Models

Tersoff_LAMMPS__MD_077075034781_002
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 view 251
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 287
Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 view 215
Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 view 323
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 215
Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 view 287


Errors

  • No Errors associated with this Test


Download Dependency

This Test requires a Test Driver. Archives for the Test Driver ClusterEnergyAndForces__TD_000043093022_001 appear below.


ClusterEnergyAndForces__TD_000043093022_001.txz Tar+XZ Linux and OS X archive
ClusterEnergyAndForces__TD_000043093022_001.zip Zip Windows archive

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